deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine

C58H78N14O7P2 — CID 165067981

About deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine

deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine (PubChem CID 165067981) has the molecular formula C58H78N14O7P2 and a molecular weight of 1146.31 g/mol. Its IUPAC name is deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine.

Molecular Properties

• Compound Name: deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine
• PubChem CID: 165067981
• Molecular Formula: C58H78N14O7P2
• Molecular Weight: 1146.31 g/mol
• Exact Mass: 1145.57
• IUPAC Name: deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine
• SMILES: CN(C)C1CC2(CCN(c3ccc(Nc4nccc(Nc5ccccc5P(C)(C)=O)n4)cc3[N+](=O)[O-])CC2)C1.CNC.CP(C)(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCC4(CC3)CC(=O)C4)c([N+](=O)[O-])c2)n1.[2H]CC
• InChI: InChI=1S/C28H36N7O3P.C26H29N6O4P.C2H7N.C2H6/c1-33(2)21-18-28(19-21)12-15-34(16-13-28)23-10-9-20(17-24(23)35(36)37)30-27-29-14-11-26(32-27)31-22-7-5-6-8-25(22)39(3,4)38;1-37(2,36)23-6-4-3-5-20(23)29-24-9-12-27-25(30-24)28-18-7-8-21(22(15-18)32(34)35)31-13-10-26(11-14-31)16-19(33)17-26;1-3-2;1-2/h5-11,14,17,21H,12-13,15-16,18-19H2,1-4H3,(H2,29,30,31,32);3-9,12,15H,10-11,13-14,16-17H2,1-2H3,(H2,27,28,29,30);3H,1-2H3;1-2H3/i;;;1D
• InChIKey: SGZHTMIOSATZCF-PBJKEDEQSA-N
• XLogP: 11.36
• TPSA: 258.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.31
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine?

The IUPAC name of deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine (CID 165067981) is deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine.

What is the SMILES notation for deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine?

The canonical SMILES for deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine is CN(C)C1CC2(CCN(c3ccc(Nc4nccc(Nc5ccccc5P(C)(C)=O)n4)cc3[N+](=O)[O-])CC2)C1.CNC.CP(C)(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCC4(CC3)CC(=O)C4)c([N+](=O)[O-])c2)n1.[2H]CC.

What is the InChIKey of deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine?

The InChIKey is SGZHTMIOSATZCF-PBJKEDEQSA-N. The full InChI is InChI=1S/C28H36N7O3P.C26H29N6O4P.C2H7N.C2H6/c1-33(2)21-18-28(19-21)12-15-34(16-13-28)23-10-9-20(17-24(23)35(36)37)30-27-29-14-11-26(32-27)31-22-7-5-6-8-25(22)39(3,4)38;1-37(2,36)23-6-4-3-5-20(23)29-24-9-12-27-25(30-24)28-18-7-8-21(22(15-18)32(34)35)31-13-10-26(11-14-31)16-19(33)17-26;1-3-2;1-2/h5-11,14,17,21H,12-13,15-16,18-19H2,1-4H3,(H2,29,30,31,32);3-9,12,15H,10-11,13-14,16-17H2,1-2H3,(H2,27,28,29,30);3H,1-2H3;1-2H3/i;;;1D.

What are the key properties of deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine?

deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine has a molecular weight of 1146.31 g/mol, XLogP of 11.36, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine is sourced from PubChem (CID 165067981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).